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Atomic/local stress

Open agoscinski opened this issue 1 year ago • 0 comments

@DavideTisi debugging the logic for local stress computation Here you can debug https://github.com/lab-cosmo/librascal/blob/1b64322d9d322cc4988e7d35e3077c7073417383/src/rascal/models/sparse_kernel_predict.hh#L484-L485 Here you can test https://github.com/lab-cosmo/librascal/blob/1b64322d9d322cc4988e7d35e3077c7073417383/tests/python/python_krr_test.py#L26

Maybe useful resources https://pure.mpg.de/rest/items/item_2228528/component/file_2228530/content (Chapter 5) https://aip.scitation.org/doi/full/10.1063/1.2214719

agoscinski avatar Feb 22 '23 18:02 agoscinski